[Pw_forum] slab

[Eyvaz Isaev]

Dear Fereydoon,

It looks more or less correct except &IONS section which is excess as you specified "scf", i.e. to perform only self-consistent calculation. If you are going to do atomic-relaxation calculations, then you should use "relax". 
I think the use of default parameters is more preferable unless you experience troubles or you know what you are doing.
For example, please read INPUT_PW about "wfc_extrapolation" and see pseudopotentials you applied.

If you learn more about your geometry you can reduce twice the number of atoms you considered.

Nevertheless, it should be only your responsibility to accept whether your input file is correct. 

And finally, please provide your affiliation. That is default Netiquette in this forum. 

Bests,
Eyvaz.

-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com


--- On Sat, 11/29/08, fereydoon khazali <frnkhzi at yahoo.com> wrote:

> From: fereydoon khazali <frnkhzi at yahoo.com>
> Subject: [Pw_forum] slab
> To: Pw_forum at pwscf.org
> Date: Saturday, November 29, 2008, 3:42 PM
> Dear All
> Is this input file correct for 5-layer slab of Ag(001)?
> vacuum thickness about 8.18 ang. & surface geometry is
> (2*2)
>  
> &CONTROL
> calculation = "scf",
> title = 'Ag-slab (001) oxygen adsorbed ' 
> pseudo_dir = "/home/f/espresso-4.0/pseudo",
> outdir = "/home/f/tmp",
> /
> &SYSTEM
> ibrav = 6,
> celldm(1) = 15.458,
> celldm(3) = 3.956,
> nat = 48,
> ntyp = 2,
> ecutwfc = 27.D0,
> ecutrho = 216.,
> occupations = "smearing",
> smearing = "gaussian",
> degauss = 0.03D0,
> /
> &ELECTRONS
> conv_thr = 1.D-7,
> mixing_beta = 0.3D0,
> /
> &IONS
> ion_dynamics = "damp",
> pot_extrapolation = "second_order",
> wfc_extrapolation = "second_order",
> /
> ATOMIC_SPECIES
> Ag 1.D0 Al_pbe-d-rrkusj.UPF
> O 1.0 O.pbe-rrkjus.PUF
> ATOMIC_POSITIONS {bohr}
> Ag  0.0000      0.00000       30.5759
> Ag  7.7290      0.00000       30.5759
> Ag  0.0000      7.72900       30.5759
> Ag  3.8645      3.86450       30.5759
> Ag  3.8645     11.5935        30.5759
> Ag  7.7290      7.72900       30.5759
> Ag  11.5935    3.8645         30.5759
> Ag  11.5935   11.5935        30.5759 
> Ag  0.0000     3.8645         34.4404
> Ag  0.0000    11.5935        34.4404
> Ag  3.8645    0.0000          34.4404
> Ag  11.5935   0.0000         34.4404
> Ag  7.729     3.8645          34.4404
> Ag  7.729    11.5935         34.4404
> Ag  3.8645    7.7290         34.4404
> Ag  11.5935   7.7290        34.4404
> Ag  0.0000    0.000           38.3049
> Ag  7.7290    0.000           38.3049
> Ag  0.0000    7.729           38.3049
> Ag  3.8645    3.8645         38.3049
> Ag  3.8645   11.5935        38.3049
> Ag  7.7290     7.7290        38.3049
> Ag  11.5935    3.8645       38.3049
> Ag  11.5935   11.5935      38.3049
> Ag  0.00000    3.864500     26.7114 
> Ag  0.00000   11.59350      26.7114
> Ag  3.86450   0.0000000    26.7114
> Ag  11.5935   0.0               26.7114
> Ag  7.729      3.8645          26.7114
> Ag  7.729     11.5935         26.7114
> Ag  3.8645    7.729            26.7114
> Ag  11.5935   7.729           26.7114
> Ag  0.0000    0.00000            22.8469
> Ag  7.7290    0.00000            22.8469
> Ag  0.0000    7.72900            22.8469
> Ag  3.8645    3.86450            22.8469
> Ag  3.8645    11.5935            22.8469
> Ag  7.7290     7.72900           22.8469
> Ag  11.5935    3.8645            22.8469
> Ag  11.5935   11.5935           22.8469
> O   3.8645    3.86450            40.3049
> O   3.8645    11.5935            40.3049
> O   11.5935    3.8645            40.3049
> O   11.5935   11.5935           40.3049 
> O   3.8645      3.86450          20.8469
> O   3.8645      11.5935          20.8469
> O   11.5935     3.8645           20.8469
> O   11.5935    11.5935          20.8469 
> K_POINTS automatic
> 4 4 1 
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> thanks 
> fereydoon Kh.
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